CHBC Faculty Publications

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Author: Wang, Feng

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TitlePublication NamePub. TypeYear
Role of dipole cooperativity and polarization frustration in the conformation distribution of hydrated peptidesAbstracts of Papers of the American Chemical SocietyAbstract2023
Simulating a flexible water model as rigid: Best practices and lessons learnedJournal of Chemical PhysicsJournal Article2023
Dipole Cooperativity and Polarization Frustration Determine the Secondary Structure Distribution of Short Alanine Peptides in WaterJournal of Physical Chemistry BJournal Article2023
Real-time imaging of laser-induced nanowelding of silver nanoparticles in solutionBiophysical JournalAbstract2022
Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force MatchingJournal of Physical Chemistry AJournal Article2022
Computing accurate and reliable thermodynamic properties of small molecules from MP2 and density functional theory with adaptive force matchingAbstracts of Papers of the American Chemical SocietyAbstract2022
Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One AmineACS Physical Chemistry AuJournal Article2021
Computing ensemble properties for small solute molecules and poly-peptides with MP2, LMP2, and density functional theory.Abstracts of Papers of the American Chemical SocietyAbstract2021
A comparison of three DFT exchange-correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycineJournal of Chemical PhysicsJournal Article2021
Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matchingJournal of Chemical PhysicsJournal Article2021
Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine PolypeptideJournal of Physical Chemistry BJournal Article2021
Real-Time Imaging of Laser-Induced Nanowelding of Silver Nanoparticles in SolutionJournal of Physical Chemistry CJournal Article2021
Study of Thermal Expansion Coefficient of Graphene via Raman Micro-Spectroscopy: RevisitedSmallJournal Article2021
A Metal-on-Metal Growth Approach to Metal-Metal Oxide Core- Shell Nanostructures with Plasmonic PropertiesJournal of Physical Chemistry CJournal Article2020
Comparing Alchemical Free Energy Estimates to Experimental Values Based on the Ben-Naim Formula: How Much Agreement Can We Expect?Journal of Physical Chemistry BJournal Article2020
Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experimentsJournal of Chemical PhysicsJournal Article2020
Altering the Solubility of the Antibiotic Candidate Nisin-A Computational StudyACS OmegaJournal Article2020
Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxideJournal of Chemical PhysicsJournal Article2019
On approximating a weak Markovian process as Markovian: Are we justified when discarding longtime correlationsJournal of Chemical PhysicsJournal Article2019
From a Liquid to a Crystal without Going through a First-Order Phase Transition: Determining the Free Energy of Melting with Glassy IntermediatesJournal of Physical Chemistry BJournal Article2019
Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive SpectroscopyJournal of Physical Chemistry BJournal Article2019
Self-Assembled Responsive Bilayered Vesicles with Adjustable Oxidative Stress for Enhanced Cancer Imaging and TherapyJournal of the American Chemical SocietyJournal Article2019
A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlationJournal of Chemical PhysicsJournal Article2018
The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid waterJournal of Chemical PhysicsJournal Article2018
New insights into structure-activity relationship of ipomoeassin F from its bioisosteric 5-oxa/aza analoguesEuropean Journal of Medicinal ChemistryJournal Article2018
Molecular-scale processes affecting growth rates of ice at moderate supercoolingFrontiers of PhysicsJournal Article2018
Evaluating hydrophobic galactonoamidines as transition state analogs for enzymatic beta-galactoside hydrolysisBioorganic ChemistryJournal Article2018
Picomolar inhibition of beta-galactosidase (bovine liver) attributed to loop closureBioorganic and Medicinal ChemistryJournal Article2017
Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correctionJournal of Chemical PhysicsJournal Article2017
Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forcesJournal of Chemical PhysicsJournal Article2017
Modeling hydration of simple ions on the MP2 potential energy surface with molecular mechanics force fields.Abstracts of Papers of the American Chemical SocietyAbstract2017
Deviation of the surface tension of water suggests the possible emergence of a new form of liquid upon supercoolingAbstracts of Papers of the American Chemical SocietyAbstract2017
MP2 hydration free energies of 20 different salts show excellent agreement with experimentsAbstracts of Papers of the American Chemical SocietyAbstract2017
Synthesis of Copper-Silica Core-Shell Nanostructures with Sharp and Stable Localized Surface Plasmon ResonanceJournal of Physical Chemistry CJournal Article2017
Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental ReferencesJournal of Physical Chemistry BJournal Article2017
Self-Assembly of Semiconducting-Plasmonic Gold Nanoparticles with Enhanced Optical Property for Photoacoustic Imaging and Photothermal TherapyTheranosticsJournal Article2017
Possible Evidence for a New Form of Liquid Buried in the Surface Tension of Supercooled WaterScientific ReportsJournal Article2016
The Effect of Core Correlation on the MP2 Hydration Free Energies of Li+, Na+, and K+Journal of Physical Chemistry BJournal Article2016
Gold Nanoparticle Coated Carbon Nanotube Ring with Enhanced Raman Scattering and Photothermal Conversion Property for Theranostic ApplicationsJournal of the American Chemical SocietyJournal Article2016
Molecular dynamics investigation of ice nucleation and growth in supercooled water in the presence of an electric fieldAbstracts of Papers of the American Chemical SocietyAbstract2016
MP2 hydration free energies of simple salts predicted through adaptive force matchingAbstracts of Papers of the American Chemical SocietyAbstract2016
The effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple saltsJournal of Chemical PhysicsJournal Article2016
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matchingJournal of Chemical PhysicsJournal Article2015
The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interfaceJournal of Chemical PhysicsJournal Article2015
Computational investigation of the surface tension of supercooled waterAbstracts of Papers of the American Chemical SocietyAbstract2015
Mp2 solvation free energy of simple ions obtained through force matching to simple pairwise potentialsAbstracts of Papers of the American Chemical SocietyAbstract2015
On the transferability of three water models developed by adaptive force, e-Print Archive, PhysicsJournal Article2015
Rapid determination of plasmonic nanoparticle agglomeration status in bloodBiomaterialsJournal Article2015
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching (vol 143, 194505, 2015)Journal of Chemical PhysicsJournal Article2015
Continuous and Discontinuous Dynamic Crossover in Supercooled Water in Computer SimulationsJournal of Physical Chemistry LettersJournal Article2015
Raman-Active Modes of Even-Numbered Cycloparaphenylenes: Comparisons between Experiments and Density Functional Theory (DFT) Calculations with Group Theory ArgumentsJournal of Physical Chemistry CJournal Article2015
Mask-Assisted Seeded Growth of Segmented Metallic HeteronanostructuresJournal of Physical Chemistry CJournal Article2014
Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water InteractionsJournal of Physical Chemistry BJournal Article2014
On the Transferability of Three Water Models Developed by Adaptive Force MatchingAnnual Reports in Computational ChemistryBook Section2014
Graphene: A partially ordered non-periodic solidJournal of Chemical PhysicsJournal Article2014
Raman spectroscopy of carbon nanohoopsCarbonJournal Article2014
From Quantum Mechanics to Molecular Mechanics: A Tribute to Kenneth D. JordanJournal of Physical Chemistry AJournal Article2014
Exploring no man's land with simulations at coupled cluster qualityAbstracts of Papers of the American Chemical SocietyAbstract2013
Predicting phase transitions in water at coupled cluster quality with simple energy expressionsAbstracts of Papers of the American Chemical SocietyAbstract2013
Utilizing iron(II)-coenzyme oxygen activation in catalysis: How close is close enough?Abstracts of Papers of the American Chemical SocietyAbstract2013
Guiding the development of anion exchange membrane fuel cells with molecular dynamics simulationsAbstracts of Papers of the American Chemical SocietyAbstract2013
Accurate ranking of CH4·(H2O)20 clusters with the density functional theory supplemental potential approach.Theoretical Chemistry AccountsJournal Article2013
Liquid-liquid transition in supercooled water suggested by microsecond simulationsProceedings of the National Academy of Sciences of the United States of AmericaJournal Article2013